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ID: ALA190702
Max Phase: Preclinical
Molecular Formula: C20H17N3O5S2
Molecular Weight: 443.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(c1ccco1)N1CCc2cc(S(=O)(=O)N3CC(c4cccs4)NC3=O)ccc21
Standard InChI: InChI=1S/C20H17N3O5S2/c24-19(17-3-1-9-28-17)22-8-7-13-11-14(5-6-16(13)22)30(26,27)23-12-15(21-20(23)25)18-4-2-10-29-18/h1-6,9-11,15H,7-8,12H2,(H,21,25)
Standard InChI Key: QHXAXKSLTKRPSH-UHFFFAOYSA-N
Associated Targets(Human)
HCT-116 91556 Activities
A549 127892 Activities
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NCI-H460 60772 Activities
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Associated Targets(non-human)
Beta tubulin 90 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 443.51 | Molecular Weight (Monoisotopic): 443.0610 | AlogP: 3.00 | #Rotatable Bonds: 4 |
| Polar Surface Area: 99.93 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.59 | CX Basic pKa: | CX LogP: 2.26 | CX LogD: 2.26 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.67 | Np Likeness Score: -1.98 |
References
| 1. Kim S, Park JH, Koo SY, Kim JI, Kim MH, Kim JE, Jo K, Choi HG, Lee SB, Jung SH.. (2004) Novel diarylsulfonylurea derivatives as potent antimitotic agents., 14 (24): [PMID:15546733] [10.1016/j.bmcl.2004.09.069] |
Source
Source(1):